N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine

C22H26FN5O — CID 5330311

IUPACN-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine
SMILESCOc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C(C)C
InChIInChI=1S/C22H26FN5O/c1-14(2)20-19(29-3)7-4-15-13-25-22(27-21(15)20)26-16-5-6-18(17(23)12-16)28-10-8-24-9-11-28/h4-7,12-14,24H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyYTAJPEIDLGHFLU-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.05
Rot. Bonds5

About N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine

N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine (PubChem CID 5330311) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine
PubChem CID5330311
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC NameN-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine
SMILESCOc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C(C)C
InChIInChI=1S/C22H26FN5O/c1-14(2)20-19(29-3)7-4-15-13-25-22(27-21(15)20)26-16-5-6-18(17(23)12-16)28-10-8-24-9-11-28/h4-7,12-14,24H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyYTAJPEIDLGHFLU-UHFFFAOYSA-N
XLogP4.05
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine?
The IUPAC name of N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine (CID 5330311) is N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine.
What is the SMILES notation for N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine?
The canonical SMILES for N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine is COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C(C)C.
What is the InChIKey of N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine?
The InChIKey is YTAJPEIDLGHFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-14(2)20-19(29-3)7-4-15-13-25-22(27-21(15)20)26-16-5-6-18(17(23)12-16)28-10-8-24-9-11-28/h4-7,12-14,24H,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine?
N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine has a molecular weight of 395.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methoxy-8-propan-2-ylquinazolin-2-amine is sourced from PubChem (CID 5330311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).